2-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-(3-methoxyphenyl)acetonitrile

C21H23N3O3 — CID 110349882

IUPAC2-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-(3-methoxyphenyl)acetonitrile
SMILESCOc1cccc(C(=O)N2CCN(C(C#N)c3cccc(OC)c3)CC2)c1
InChIInChI=1S/C21H23N3O3/c1-26-18-7-3-5-16(13-18)20(15-22)23-9-11-24(12-10-23)21(25)17-6-4-8-19(14-17)27-2/h3-8,13-14,20H,9-12H2,1-2H3
InChIKeySSBIIUCUJOVGSS-UHFFFAOYSA-N
MW365.43 g/mol
LogP2.73
Rot. Bonds5

About 2-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-(3-methoxyphenyl)acetonitrile

2-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-(3-methoxyphenyl)acetonitrile (PubChem CID 110349882) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 2-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-(3-methoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-(3-methoxyphenyl)acetonitrile
PubChem CID110349882
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name2-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-(3-methoxyphenyl)acetonitrile
SMILESCOc1cccc(C(=O)N2CCN(C(C#N)c3cccc(OC)c3)CC2)c1
InChIInChI=1S/C21H23N3O3/c1-26-18-7-3-5-16(13-18)20(15-22)23-9-11-24(12-10-23)21(25)17-6-4-8-19(14-17)27-2/h3-8,13-14,20H,9-12H2,1-2H3
InChIKeySSBIIUCUJOVGSS-UHFFFAOYSA-N
XLogP2.73
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-methoxyphenyl)-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]acetonitrile
CID 110349906
2-(3-methoxyphenyl)-2-[4-(2-phenoxyacetyl)piperazin-1-yl]acetonitrile
CID 110349895
2-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-(3-methoxyphenyl)acetonitrile
CID 110349868
2-(4-methoxyphenyl)-2-[4-(4-methylbenzoyl)piperazin-1-yl]acetonitrile
CID 110349956
[4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 92769784
[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 92768612
4-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]benzonitrile
CID 38046638
(3-aminophenyl)-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]methanone;dihydrochloride
CID 119877606
2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
CID 110349985
2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxybenzoyl)piperazin-1-yl]acetonitrile
CID 110350309
azepan-1-yl-(3-methoxyphenyl)methanone
CID 669437
2-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(4-methylphenyl)acetonitrile
CID 110349808

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-(3-methoxyphenyl)acetonitrile?
The IUPAC name of 2-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-(3-methoxyphenyl)acetonitrile (CID 110349882) is 2-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-(3-methoxyphenyl)acetonitrile.
What is the SMILES notation for 2-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-(3-methoxyphenyl)acetonitrile?
The canonical SMILES for 2-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-(3-methoxyphenyl)acetonitrile is COc1cccc(C(=O)N2CCN(C(C#N)c3cccc(OC)c3)CC2)c1.
What is the InChIKey of 2-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-(3-methoxyphenyl)acetonitrile?
The InChIKey is SSBIIUCUJOVGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-26-18-7-3-5-16(13-18)20(15-22)23-9-11-24(12-10-23)21(25)17-6-4-8-19(14-17)27-2/h3-8,13-14,20H,9-12H2,1-2H3.
What are the key properties of 2-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-(3-methoxyphenyl)acetonitrile?
2-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-(3-methoxyphenyl)acetonitrile has a molecular weight of 365.43 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-(3-methoxyphenyl)acetonitrile is sourced from PubChem (CID 110349882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).